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ASINEX-ZINC01354443

 MMsINC code: MMs00243764
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cc(nc1NC)-c1cc2CCN(c2cc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H19N3OS/c1-13-4-3-5-16(10-13)19(24)23-9-8-15-11-14(6-7-18(15)23)17-12-25-20(21-2)22-17/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.56968  SlogP: 4.36309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600385  Sterimol/B1: 2.5339  Sterimol/B2: 2.61635  Sterimol/B3: 3.00605
  Sterimol/B4: 5.73138  Sterimol/L: 20.5979 
 
 Surface and Volume Properties
  Accessible surface: 609.25  Positive charged surface: 381.129  Negative charged surface: 228.122  Volume: 333.5
  Hydrophobic surface: 532.339  Hydrophilic surface: 76.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.